ethyl 1-phenyl-5-propyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 81650
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(c2ccccc2)c(c(cn1)C(=O)OCC)CCC
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C15H18N2O2/c1-3-8-14-13(15(18)19-4-2)11-16-17(14)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
• InChIKey: NLPGHYPEJSXVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-phenyl-5-propyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-phenyl-5-propylpyrazole-4-carboxylate
• Synonyms: ethyl 1-phenyl-5-propyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 116344-12-8
• MDL Number: MFCD00173864
• PubChem SID: 162068769
• PubChem CID: 2777576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5859902
• LogD (pH = 7.4): 3.5860014
• Log P: 3.5860016
• Molar Refractivity: 75.4683 cm^3
• Polarizability: 29.120495 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true